diphenyl butanedioate

• ChemBase ID: 801009
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O(C(=O)CCC(=O)Oc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Oc1ccccc1)CCC(=O)Oc1ccccc1
• InChI: InChI=1S/C16H14O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: YDPPRPIIZGLGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl butanedioate
• IUPAC Traditional name: diphenyl butanedioate
• Synonyms: (S)-2-Phenyl succinic acid

Database IDs

• CAS Number: 4036-30-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.209222
• LogD (pH = 7.4): 3.209222
• Log P: 3.209222
• Molar Refractivity: 72.6304 cm^3
• Polarizability: 28.777477 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%